This function returns true if setup was successful and false otherwise.

receptor

A receptor describing the active site of the target
protein (see Receptors chapter). This
object does not depend upon receptor once this call
is completed (i.e. receptor can be destroyed after
calling this method).

Note: This method can take several minuites to complete with larger active sites.

Docked poses of inputMol. Poses are stored as
conformers of the OEMCMolBase
and are sorted by score.

inputMol

A multiconformer representation of a molecule to dock.

numPoses

Maximum number of top scoring docked poses to return
in dockedMol. Typically this will be the number of
poses returned, however, in highly restricted sites fewer
than numPoses may be returned. The value of numPoses
must be greater than zero.

The score of the docked poses can be obtained by calling the
GetEnergy method on the conformers of dockedMol.

This function caches the current scoring setup of the
OEHybrid object onto a receptor object. When another
OEHybrid object is initialized with this receptor the it
will read in the cached score data rather than recalculating it from scratch,
thus improving the startup time of the OEHybrid object.

A receptor object. This must be the same receptor object the OEHybrid
object was initialized with or an exact copy.

clearOldData

Flag to clear cached data from a prior call to CacheScoringSetup with
this receptor. The cached data can be quite sizable (hundreds of
megabytes), so leaving this flag at the default value of true is
recommended.

Note

The cached score data on a receptor will be saved when the receptor is written to a file.